tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate

C20H31N5O6 — CID 71615779

IUPACtert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2c3n(c(=O)[nH]c2=O)CN(CC(=O)OC(C)(C)C)CN3C1
InChIInChI=1S/C20H31N5O6/c1-19(2,3)30-14(26)8-22-7-13-16(28)21-18(29)25-12-23(11-24(10-22)17(13)25)9-15(27)31-20(4,5)6/h7-12H2,1-6H3,(H,21,28,29)
InChIKeyJQQIAJHBBJJLLB-UHFFFAOYSA-N
MW437.50 g/mol
LogP0.03
Rot. Bonds4

About tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate

tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate (PubChem CID 71615779) has the molecular formula C20H31N5O6 and a molecular weight of 437.50 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate
PubChem CID71615779
Molecular FormulaC20H31N5O6
Molecular Weight437.50 g/mol
Exact Mass437.23
IUPAC Nametert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2c3n(c(=O)[nH]c2=O)CN(CC(=O)OC(C)(C)C)CN3C1
InChIInChI=1S/C20H31N5O6/c1-19(2,3)30-14(26)8-22-7-13-16(28)21-18(29)25-12-23(11-24(10-22)17(13)25)9-15(27)31-20(4,5)6/h7-12H2,1-6H3,(H,21,28,29)
InChIKeyJQQIAJHBBJJLLB-UHFFFAOYSA-N
XLogP0.03
TPSA117.18 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate (CID 71615779) is tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate is CC(C)(C)OC(=O)CN1Cc2c3n(c(=O)[nH]c2=O)CN(CC(=O)OC(C)(C)C)CN3C1.
What is the InChIKey of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
The InChIKey is JQQIAJHBBJJLLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O6/c1-19(2,3)30-14(26)8-22-7-13-16(28)21-18(29)25-12-23(11-24(10-22)17(13)25)9-15(27)31-20(4,5)6/h7-12H2,1-6H3,(H,21,28,29).
What are the key properties of tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate?
tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate has a molecular weight of 437.50 g/mol, XLogP of 0.03, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10,12-dioxo-1,3,5,7,11-pentazatricyclo[7.3.1.05,13]tridec-9(13)-en-7-yl]acetate is sourced from PubChem (CID 71615779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).